This report was automatically generated with the R package knitr (version 1.20).
---
title: "ZED Raport z analizy danych"
author: "Marcin Burczyk"
output:
html_document:
keep_md: yes
toc: yes
fig_height: 8
fig_width: 10
df_print: paged
rows.print: 10
date: '`r format(Sys.Date(), "%d %B %Y")`'
---
## Error: <text>:15:0: unexpected end of input
## 13: ---
## 14:
## ^
##Podsumowanie analizy
##Wykorzystane biblioteki
library(dplyr)
library(ggplot2)
library(ggforce)
## Error in library(ggforce): there is no package called 'ggforce'
library(gganimate) #devtools::install_github('thomasp85/gganimate')
library(tidyr)
library(caret)
library(DT)
library(summarytools)
library(gifski)
library(png)
library(data.table)
library(parallel)
library(doMC)
##Dane
###Powtarzalność wyników
Aby zapewnić powtarzalność wyników ustawiamy stan losowego generatora liczb.
set.seed(123)
###Wczytywanie danych
Dane rozdzielone są znakiem “;”, dlatego użyję funkcji read.csv2 do wczytania danych. Kolumna title jest połączeniem kolumn pdb_code, res_name, res_id oraz chain_id, zatem możemy ją usunąć podczas wczytywania, aby uniknąć powtarzania informacji.
all_data <- fread("all_summary.csv", header = TRUE, dec=".", stringsAsFactors = FALSE) %>% select(-(blob_coverage:title))
###Przetwarzanie brakujących danych
Wiersze, które w kolumnie “res_name” zawierają niepożądaną przez nas wartość zostają usunięte.
cleaned_data <- all_data %>% filter(!res_name %in% c('UNK', 'UNX', 'UNL', 'DUM', 'N', 'BLOB', 'ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU', 'GLY', 'HIS', 'ILE', 'LEU', 'LYS', 'MET', 'MSE', 'PHE', 'PRO', 'SEC', 'SER', 'THR', 'TRP', 'TYR', 'VAL', 'DA', 'DG', 'DT', 'DC', 'DU', 'A', 'G', 'T', 'C', 'U', 'HOH', 'H20', 'WAT'))
W zbiorze danych występuje kolumna, która równa jest NA we wszystkich wierszach.
rows_without_na_in_weight_co = filter(cleaned_data, !is.na(weight_col))
dim(rows_without_na_in_weight_co)[1]
## [1] 0
Jak widać brak wierszy, których kolumna weight_col nie ma wartości pustej, dlatego możemy ją wykluczyć z dalszej analizy.
cleaned_data_without_empty_col <- select(cleaned_data, -weight_col)
cleaned_data_without_empty_col <- cleaned_data_without_empty_col[complete.cases(cleaned_data_without_empty_col),]
###Rozmiar danych oraz ich statystyki
Zebrane dane zawierają… 408 kolumn oraz 525666 wierszy. Dane są typu character, numeric, integer. Większość kolumn jest numeryczna. Ich podstawowe statystyki prezentują się tak:
## ### Descriptive Statistics
## **Data Frame:** cleaned_data_without_empty_col
## **N:** 525666
##
## | | Mean | Std.Dev | Max |
## |------------------------------------------------:|--------------:|-------------:|--------------:|
## | **blob_volume_coverage** | 6.700000e-01 | 2.500000e-01 | 1.000000e+00 |
## | **blob_volume_coverage_second** | 2.000000e-02 | 7.000000e-02 | 1.000000e+00 |
## | **res_volume_coverage** | 5.200000e-01 | 2.800000e-01 | 1.000000e+00 |
## | **res_volume_coverage_second** | 7.000000e-02 | 2.100000e-01 | 1.000000e+00 |
## | **local_res_atom_count** | 1.339000e+01 | 1.534000e+01 | 1.780000e+02 |
## | **local_res_atom_non_h_count** | 1.311000e+01 | 1.492000e+01 | 1.110000e+02 |
## | **local_res_atom_non_h_occupancy_sum** | 1.268000e+01 | 1.468000e+01 | 1.110000e+02 |
## | **local_res_atom_non_h_electron_sum** | 9.830000e+01 | 1.006700e+02 | 1.223000e+03 |
## | **local_res_atom_non_h_electron_occupancy_sum** | 9.434000e+01 | 9.875000e+01 | 8.580000e+02 |
## | **local_res_atom_C_count** | 7.310000e+00 | 1.049000e+01 | 8.400000e+01 |
## | **local_res_atom_N_count** | 1.180000e+00 | 2.120000e+00 | 2.800000e+01 |
## | **local_res_atom_O_count** | 3.790000e+00 | 4.040000e+00 | 5.500000e+01 |
## | **local_res_atom_S_count** | 2.300000e-01 | 5.300000e-01 | 1.300000e+01 |
## | **dict_atom_non_h_count** | 1.361000e+01 | 1.551000e+01 | 1.280000e+02 |
## | **dict_atom_non_h_electron_sum** | 1.017700e+02 | 1.042600e+02 | 1.223000e+03 |
## | **dict_atom_C_count** | 7.590000e+00 | 1.104000e+01 | 9.300000e+01 |
## | **dict_atom_N_count** | 1.190000e+00 | 2.130000e+00 | 2.800000e+01 |
## | **dict_atom_O_count** | 3.990000e+00 | 4.160000e+00 | 5.500000e+01 |
## | **dict_atom_S_count** | 2.300000e-01 | 5.400000e-01 | 1.300000e+01 |
## | **skeleton_cycle_4** | 4.000000e-01 | 9.080000e+00 | 2.792000e+03 |
## | **skeleton_diameter** | 2.529000e+01 | 3.120000e+01 | 6.710000e+02 |
## | **skeleton_cycle_6** | 1.000000e-02 | 5.400000e-01 | 1.500000e+02 |
## | **skeleton_cycle_7** | 0.000000e+00 | 2.600000e-01 | 5.400000e+01 |
## | **skeleton_closeness_006_008** | 2.800000e+00 | 1.538000e+01 | 4.170000e+02 |
## | **skeleton_closeness_002_004** | 9.000000e-02 | 3.810000e+00 | 9.070000e+02 |
## | **skeleton_cycle_3** | 6.000000e-02 | 3.400000e+00 | 9.570000e+02 |
## | **skeleton_avg_degree** | 1.580000e+00 | 6.400000e-01 | 6.460000e+00 |
## | **skeleton_closeness_004_006** | 1.010000e+00 | 1.068000e+01 | 4.920000e+02 |
## | **skeleton_closeness_010_012** | 3.700000e+00 | 1.200000e+01 | 7.790000e+02 |
## | **skeleton_closeness_012_014** | 3.430000e+00 | 1.109000e+01 | 2.579000e+03 |
## | **skeleton_edges** | 3.733000e+01 | 6.494000e+01 | 9.934000e+03 |
## | **skeleton_radius** | 1.294000e+01 | 1.568000e+01 | 3.360000e+02 |
## | **skeleton_cycle_8_plus** | 2.000000e-01 | 6.260000e+00 | 1.863000e+03 |
## | **skeleton_closeness_020_030** | 5.540000e+00 | 1.212000e+01 | 1.009000e+03 |
## | **skeleton_deg_5_plus** | 1.600000e-01 | 9.680000e+00 | 2.998000e+03 |
## | **skeleton_closeness_016_018** | 2.340000e+00 | 6.310000e+00 | 4.340000e+02 |
## | **skeleton_closeness_008_010** | 3.730000e+00 | 1.441000e+01 | 3.040000e+02 |
## | **skeleton_closeness_018_020** | 1.820000e+00 | 4.900000e+00 | 5.690000e+02 |
## | **skeleton_average_clustering** | 0.000000e+00 | 0.000000e+00 | 4.700000e-01 |
## | **skeleton_closeness_040_050** | 1.910000e+00 | 6.990000e+00 | 5.720000e+02 |
## | **skeleton_closeness_014_016** | 2.980000e+00 | 8.830000e+00 | 1.290000e+02 |
## | **skeleton_center** | 1.620000e+00 | 2.170000e+00 | 2.510000e+02 |
## | **skeleton_closeness_000_002** | 1.100000e-01 | 5.600000e-01 | 2.040000e+02 |
## | **skeleton_density** | 2.100000e-01 | 3.000000e-01 | 1.000000e+00 |
## | **skeleton_closeness_030_040** | 2.970000e+00 | 7.850000e+00 | 8.640000e+02 |
## | **skeleton_deg_4** | 1.300000e-01 | 1.210000e+00 | 2.280000e+02 |
## | **skeleton_deg_0** | 1.100000e-01 | 3.100000e-01 | 1.000000e+00 |
## | **skeleton_deg_1** | 3.320000e+00 | 3.570000e+00 | 8.500000e+01 |
## | **skeleton_deg_2** | 3.177000e+01 | 4.917000e+01 | 8.770000e+02 |
## | **skeleton_deg_3** | 2.110000e+00 | 5.120000e+00 | 1.570000e+02 |
## | **skeleton_graph_clique_number** | 1.900000e+00 | 3.300000e-01 | 5.000000e+00 |
## | **skeleton_nodes** | 3.760000e+01 | 5.718000e+01 | 3.801000e+03 |
## | **skeleton_cycles** | 7.400000e-01 | 2.039000e+01 | 6.134000e+03 |
## | **skeleton_cycle_5** | 6.000000e-02 | 1.210000e+00 | 3.200000e+02 |
## | **skeleton_closeness_050_plus** | 5.160000e+00 | 5.920000e+00 | 3.100000e+02 |
## | **skeleton_periphery** | 2.010000e+00 | 1.030000e+00 | 1.010000e+02 |
## | **local_volume** | 8.990400e+02 | 1.495740e+03 | 9.095251e+04 |
## | **local_electrons** | 1.884000e+01 | 2.582000e+01 | 4.424400e+02 |
## | **local_mean** | 2.000000e-02 | 2.000000e-02 | 4.300000e-01 |
## | **local_std** | 1.300000e-01 | 1.000000e-01 | 1.960000e+00 |
## | **local_min** | 0.000000e+00 | 0.000000e+00 | 0.000000e+00 |
## | **local_max** | 1.420000e+00 | 1.620000e+00 | 4.463000e+01 |
## | **local_max_over_std** | 1.021000e+01 | 7.690000e+00 | 1.732500e+02 |
## | **local_skewness** | 2.300000e-01 | 1.900000e-01 | 4.040000e+00 |
## | **local_cut_by_mainchain_volume** | 3.900000e-01 | 1.180000e+00 | 5.350000e+01 |
## | **local_near_cut_count_C** | 4.620000e+00 | 6.120000e+00 | 1.630000e+02 |
## | **local_near_cut_count_other** | 1.000000e-02 | 1.400000e-01 | 1.400000e+01 |
## | **local_near_cut_count_S** | 1.300000e-01 | 5.600000e-01 | 1.500000e+01 |
## | **local_near_cut_count_O** | 2.210000e+00 | 2.770000e+00 | 7.600000e+01 |
## | **local_near_cut_count_N** | 2.300000e+00 | 2.740000e+00 | 4.100000e+01 |
## | **part_00_shape_segments_count** | 3.573900e+02 | 1.134620e+03 | 1.145770e+05 |
## | **part_00_density_segments_count** | 3.573900e+02 | 1.134620e+03 | 1.145770e+05 |
## | **part_00_volume** | 3.482000e+01 | 5.171000e+01 | 2.427940e+03 |
## | **part_00_electrons** | 1.863000e+01 | 2.567000e+01 | 4.411400e+02 |
## | **part_00_mean** | 6.200000e-01 | 4.000000e-01 | 8.600000e+00 |
## | **part_00_std** | 2.200000e-01 | 3.100000e-01 | 8.010000e+00 |
## | **part_00_max** | 1.420000e+00 | 1.620000e+00 | 4.463000e+01 |
## | **part_00_max_over_std** | 1.021000e+01 | 7.690000e+00 | 1.732500e+02 |
## | **part_00_skewness** | 2.300000e-01 | 3.500000e-01 | 1.051000e+01 |
## | **part_00_parts** | 1.070000e+00 | 3.800000e-01 | 2.800000e+01 |
## | **part_00_shape_O3** | 1.792380e+06 | 1.001133e+07 | 2.628817e+09 |
## | **part_00_shape_O4** | 1.168746e+13 | 1.073848e+15 | 4.338385e+17 |
## | **part_00_shape_O5** | 1.986078e+20 | 5.157788e+22 | 2.908412e+25 |
## | **part_00_shape_FL** | 6.806109e+16 | 1.721076e+19 | 8.380412e+21 |
## | **part_00_shape_O3_norm** | 4.900000e-01 | 3.200000e-01 | 3.357000e+01 |
## | **part_00_shape_O4_norm** | 6.000000e-02 | 8.000000e-02 | 6.010000e+00 |
## | **part_00_shape_O5_norm** | 0.000000e+00 | 0.000000e+00 | 4.100000e-01 |
## | **part_00_shape_FL_norm** | 6.000000e-02 | 4.600000e-01 | 1.551400e+02 |
## | **part_00_shape_I1** | 3.145250e+09 | 3.122786e+11 | 1.633222e+14 |
## | **part_00_shape_I2** | 3.240074e+20 | 8.567148e+22 | 3.583058e+25 |
## | **part_00_shape_I3** | 9.435030e+22 | 4.323175e+25 | 2.665214e+28 |
## | **part_00_shape_I4** | 3.826632e+16 | 9.204644e+18 | 4.526598e+21 |
## | **part_00_shape_I5** | 1.840314e+16 | 4.001724e+18 | 1.957388e+21 |
## | **part_00_shape_I6** | 1.806303e+18 | 6.362901e+20 | 3.743294e+23 |
## | **part_00_shape_I1_norm** | 5.500000e-01 | 3.460000e+00 | 1.973440e+03 |
## | **part_00_shape_I2_norm** | 9.000000e-02 | 1.010000e+00 | 2.563500e+02 |
## | **part_00_shape_I3_norm** | 1.192000e+01 | 5.778770e+03 | 3.892018e+06 |
## | **part_00_shape_I4_norm** | 4.000000e-02 | 4.400000e-01 | 1.637200e+02 |
## | **part_00_shape_I5_norm** | 3.000000e-02 | 4.400000e-01 | 1.809500e+02 |
## | **part_00_shape_I6_norm** | 5.400000e-01 | 1.026400e+02 | 6.621913e+04 |
## | **part_00_shape_M000** | 4.352120e+03 | 6.464000e+03 | 3.034930e+05 |
## | **part_00_shape_CI** | 5.000000e-02 | 4.100000e+00 | 7.004000e+01 |
## | **part_00_shape_E3_E1** | 2.500000e-01 | 2.000000e-01 | 9.900000e-01 |
## | **part_00_shape_E2_E1** | 4.300000e-01 | 2.400000e-01 | 1.000000e+00 |
## | **part_00_shape_E3_E2** | 5.600000e-01 | 2.300000e-01 | 1.000000e+00 |
## | **part_00_shape_sqrt_E1** | 8.250000e+00 | 6.000000e+00 | 2.027600e+02 |
## | **part_00_shape_sqrt_E2** | 4.570000e+00 | 2.740000e+00 | 3.452000e+01 |
## | **part_00_shape_sqrt_E3** | 3.040000e+00 | 1.410000e+00 | 2.034000e+01 |
## | **part_00_density_O3** | 8.482038e+05 | 3.055757e+06 | 5.673726e+08 |
## | **part_00_density_O4** | 1.465464e+12 | 4.157537e+13 | 2.005882e+16 |
## | **part_00_density_O5** | 1.898635e+18 | 2.847287e+20 | 1.807559e+23 |
## | **part_00_density_FL** | 4.049750e+15 | 8.062130e+17 | 4.048899e+20 |
## | **part_00_density_O3_norm** | 7.300000e-01 | 6.400000e-01 | 1.867800e+02 |
## | **part_00_density_O4_norm** | 1.400000e-01 | 2.000000e-01 | 1.304000e+01 |
## | **part_00_density_O5_norm** | 1.000000e-02 | 2.000000e-02 | 4.430000e+00 |
## | **part_00_density_FL_norm** | 2.700000e-01 | 2.940000e+00 | 1.301480e+03 |
## | **part_00_density_I1** | 1.118580e+09 | 3.508785e+10 | 1.282083e+13 |
## | **part_00_density_I2** | 1.504415e+19 | 3.474015e+21 | 1.508585e+24 |
## | **part_00_density_I3** | 1.091479e+21 | 3.353102e+23 | 1.642551e+26 |
## | **part_00_density_I4** | 2.427965e+15 | 4.550595e+17 | 2.341520e+20 |
## | **part_00_density_I5** | 1.346775e+15 | 2.227923e+17 | 1.203267e+20 |
## | **part_00_density_I6** | 4.439976e+16 | 1.004454e+19 | 5.254845e+21 |
## | **part_00_density_I1_norm** | 1.590000e+00 | 1.034900e+02 | 6.117316e+04 |
## | **part_00_density_I2_norm** | 7.000000e-01 | 1.730000e+01 | 7.616410e+03 |
## | **part_00_density_I3_norm** | 1.070213e+04 | 5.524743e+06 | 3.740081e+09 |
## | **part_00_density_I4_norm** | 2.100000e-01 | 2.730000e+00 | 1.301020e+03 |
## | **part_00_density_I5_norm** | 1.600000e-01 | 2.640000e+00 | 1.300720e+03 |
## | **part_00_density_I6_norm** | 3.823000e+01 | 1.768438e+04 | 1.142138e+07 |
## | **part_00_density_M000** | 2.328360e+03 | 3.209330e+03 | 5.514218e+04 |
## | **part_00_density_CI** | 5.000000e-02 | 4.700000e+00 | 8.996000e+01 |
## | **part_00_density_E3_E1** | 2.500000e-01 | 2.100000e-01 | 1.000000e+00 |
## | **part_00_density_E2_E1** | 4.300000e-01 | 2.500000e-01 | 1.000000e+00 |
## | **part_00_density_E3_E2** | 5.600000e-01 | 2.400000e-01 | 1.000000e+00 |
## | **part_00_density_sqrt_E1** | 7.910000e+00 | 5.890000e+00 | 2.024800e+02 |
## | **part_00_density_sqrt_E2** | 4.330000e+00 | 2.650000e+00 | 3.298000e+01 |
## | **part_00_density_sqrt_E3** | 2.860000e+00 | 1.330000e+00 | 1.938000e+01 |
## | **part_00_shape_Z_7_3** | 4.253000e+01 | 3.685000e+01 | 5.587100e+02 |
## | **part_00_shape_Z_0_0** | 2.720000e+01 | 1.730000e+01 | 2.691700e+02 |
## | **part_00_shape_Z_7_0** | 1.793000e+01 | 1.697000e+01 | 3.669900e+02 |
## | **part_00_shape_Z_7_1** | 2.922000e+01 | 2.622000e+01 | 4.461400e+02 |
## | **part_00_shape_Z_3_0** | 1.561000e+01 | 1.312000e+01 | 2.081300e+02 |
## | **part_00_shape_Z_5_2** | 3.631000e+01 | 2.931000e+01 | 4.551000e+02 |
## | **part_00_shape_Z_6_1** | 3.287000e+01 | 2.888000e+01 | 4.762100e+02 |
## | **part_00_shape_Z_3_1** | 2.533000e+01 | 1.914000e+01 | 2.972800e+02 |
## | **part_00_shape_Z_6_0** | 1.536000e+01 | 1.423000e+01 | 2.990100e+02 |
## | **part_00_shape_Z_2_1** | 3.971000e+01 | 2.795000e+01 | 4.208100e+02 |
## | **part_00_shape_Z_6_3** | 4.823000e+01 | 4.115000e+01 | 6.084300e+02 |
## | **part_00_shape_Z_2_0** | 2.921000e+01 | 1.999000e+01 | 3.265300e+02 |
## | **part_00_shape_Z_6_2** | 4.357000e+01 | 3.777000e+01 | 5.622000e+02 |
## | **part_00_shape_Z_5_0** | 1.894000e+01 | 1.736000e+01 | 3.155700e+02 |
## | **part_00_shape_Z_5_1** | 3.004000e+01 | 2.478000e+01 | 4.074900e+02 |
## | **part_00_shape_Z_4_2** | 4.538000e+01 | 3.613000e+01 | 5.344700e+02 |
## | **part_00_shape_Z_1_0** | 1.420000e+00 | 2.100000e-01 | 2.290000e+00 |
## | **part_00_shape_Z_4_1** | 3.906000e+01 | 3.161000e+01 | 4.656000e+02 |
## | **part_00_shape_Z_7_2** | 3.782000e+01 | 3.342000e+01 | 5.303200e+02 |
## | **part_00_shape_Z_4_0** | 2.127000e+01 | 1.776000e+01 | 3.130900e+02 |
## | **part_00_density_Z_7_3** | 3.160000e+01 | 2.784000e+01 | 2.111200e+02 |
## | **part_00_density_Z_0_0** | 1.996000e+01 | 1.255000e+01 | 1.147400e+02 |
## | **part_00_density_Z_7_0** | 1.542000e+01 | 1.398000e+01 | 1.269200e+02 |
## | **part_00_density_Z_7_1** | 2.325000e+01 | 2.067000e+01 | 1.599200e+02 |
## | **part_00_density_Z_3_0** | 1.176000e+01 | 9.820000e+00 | 8.854000e+01 |
## | **part_00_density_Z_5_2** | 2.665000e+01 | 2.175000e+01 | 1.821800e+02 |
## | **part_00_density_Z_6_1** | 2.585000e+01 | 2.279000e+01 | 1.960700e+02 |
## | **part_00_density_Z_3_1** | 1.804000e+01 | 1.395000e+01 | 1.208600e+02 |
## | **part_00_density_Z_6_0** | 1.316000e+01 | 1.274000e+01 | 1.224900e+02 |
## | **part_00_density_Z_2_1** | 2.932000e+01 | 2.003000e+01 | 1.763800e+02 |
## | **part_00_density_Z_6_3** | 3.576000e+01 | 3.101000e+01 | 2.828000e+02 |
## | **part_00_density_Z_2_0** | 2.263000e+01 | 1.480000e+01 | 1.352800e+02 |
## | **part_00_density_Z_6_2** | 3.293000e+01 | 2.877000e+01 | 2.638900e+02 |
## | **part_00_density_Z_5_0** | 1.551000e+01 | 1.362000e+01 | 1.182300e+02 |
## | **part_00_density_Z_5_1** | 2.283000e+01 | 1.872000e+01 | 1.670800e+02 |
## | **part_00_density_Z_4_2** | 3.372000e+01 | 2.632000e+01 | 2.366700e+02 |
## | **part_00_density_Z_1_0** | 1.410000e+00 | 2.100000e-01 | 2.290000e+00 |
## | **part_00_density_Z_4_1** | 2.984000e+01 | 2.324000e+01 | 2.045100e+02 |
## | **part_00_density_Z_7_2** | 2.879000e+01 | 2.556000e+01 | 1.951200e+02 |
## | **part_00_density_Z_4_0** | 1.787000e+01 | 1.411000e+01 | 1.225800e+02 |
## | **part_01_shape_segments_count** | 2.990900e+02 | 9.906900e+02 | 6.920200e+04 |
## | **part_01_density_segments_count** | 2.990900e+02 | 9.906900e+02 | 6.920200e+04 |
## | **part_01_volume** | 2.695000e+01 | 4.216000e+01 | 1.996250e+03 |
## | **part_01_electrons** | 1.609000e+01 | 2.339000e+01 | 3.957000e+02 |
## | **part_01_mean** | 6.800000e-01 | 4.300000e-01 | 8.860000e+00 |
## | **part_01_std** | 2.100000e-01 | 3.100000e-01 | 8.080000e+00 |
## | **part_01_max** | 1.420000e+00 | 1.620000e+00 | 4.463000e+01 |
## | **part_01_max_over_std** | 1.021000e+01 | 7.690000e+00 | 1.732500e+02 |
## | **part_01_skewness** | 2.200000e-01 | 3.500000e-01 | 1.077000e+01 |
## | **part_01_parts** | 1.290000e+00 | 7.100000e-01 | 2.400000e+01 |
## | **part_01_shape_O3** | 1.343518e+06 | 7.744394e+06 | 2.085834e+09 |
## | **part_01_shape_O4** | 6.380835e+12 | 5.614323e+14 | 2.632982e+17 |
## | **part_01_shape_O5** | 6.863732e+19 | 1.657961e+22 | 8.480462e+24 |
## | **part_01_shape_FL** | 3.759482e+16 | 9.759900e+18 | 5.267348e+21 |
## | **part_01_shape_O3_norm** | 5.300000e-01 | 4.000000e-01 | 3.843000e+01 |
## | **part_01_shape_O4_norm** | 7.000000e-02 | 1.100000e-01 | 1.175000e+01 |
## | **part_01_shape_O5_norm** | 0.000000e+00 | 1.000000e-02 | 1.230000e+00 |
## | **part_01_shape_FL_norm** | 1.300000e-01 | 1.700000e+00 | 5.526100e+02 |
## | **part_01_shape_I1** | 2.367876e+09 | 2.486583e+11 | 1.307399e+14 |
## | **part_01_shape_I2** | 1.699563e+20 | 4.500067e+22 | 1.923967e+25 |
## | **part_01_shape_I3** | 6.008757e+22 | 2.779798e+25 | 1.708172e+28 |
## | **part_01_shape_I4** | 2.146470e+16 | 5.343137e+18 | 2.998393e+21 |
## | **part_01_shape_I5** | 1.071129e+16 | 2.461186e+18 | 1.485756e+21 |
## | **part_01_shape_I6** | 1.131738e+18 | 4.072149e+20 | 2.400810e+23 |
## | **part_01_shape_I1_norm** | 7.300000e-01 | 5.020000e+00 | 2.592420e+03 |
## | **part_01_shape_I2_norm** | 2.100000e-01 | 4.710000e+00 | 1.639310e+03 |
## | **part_01_shape_I3_norm** | 2.500000e+01 | 1.049436e+04 | 6.717223e+06 |
## | **part_01_shape_I4_norm** | 1.000000e-01 | 1.690000e+00 | 6.056100e+02 |
## | **part_01_shape_I5_norm** | 8.000000e-02 | 1.720000e+00 | 6.409500e+02 |
## | **part_01_shape_I6_norm** | 9.700000e-01 | 1.656000e+02 | 9.960460e+04 |
## | **part_01_shape_M000** | 3.368540e+03 | 5.270370e+03 | 2.495310e+05 |
## | **part_01_shape_CI** | 4.000000e-02 | 4.570000e+00 | 9.132000e+01 |
## | **part_01_shape_E3_E1** | 2.600000e-01 | 2.100000e-01 | 9.900000e-01 |
## | **part_01_shape_E2_E1** | 4.300000e-01 | 2.500000e-01 | 1.000000e+00 |
## | **part_01_shape_E3_E2** | 5.600000e-01 | 2.400000e-01 | 1.000000e+00 |
## | **part_01_shape_sqrt_E1** | 7.700000e+00 | 6.020000e+00 | 2.023700e+02 |
## | **part_01_shape_sqrt_E2** | 4.180000e+00 | 2.730000e+00 | 3.287000e+01 |
## | **part_01_shape_sqrt_E3** | 2.760000e+00 | 1.390000e+00 | 1.936000e+01 |
## | **part_01_density_O3** | 7.105127e+05 | 2.655935e+06 | 4.912020e+08 |
## | **part_01_density_O4** | 1.071000e+12 | 2.997202e+13 | 1.459115e+16 |
## | **part_01_density_O5** | 1.138260e+18 | 1.716813e+20 | 1.102507e+23 |
## | **part_01_density_FL** | 2.951413e+15 | 5.910816e+17 | 2.970710e+20 |
## | **part_01_density_O3_norm** | 7.500000e-01 | 7.700000e-01 | 2.057400e+02 |
## | **part_01_density_O4_norm** | 1.500000e-01 | 2.700000e-01 | 2.842000e+01 |
## | **part_01_density_O5_norm** | 1.000000e-02 | 3.000000e-02 | 3.740000e+00 |
## | **part_01_density_FL_norm** | 5.900000e-01 | 1.137000e+01 | 4.725470e+03 |
## | **part_01_density_I1** | 9.329664e+08 | 2.991852e+10 | 1.098793e+13 |
## | **part_01_density_I2** | 1.048692e+19 | 2.442372e+21 | 9.956763e+23 |
## | **part_01_density_I3** | 7.984162e+20 | 2.445424e+23 | 1.206633e+26 |
## | **part_01_density_I4** | 1.819510e+15 | 3.454708e+17 | 1.786501e+20 |
## | **part_01_density_I5** | 1.064908e+15 | 1.832197e+17 | 9.970288e+19 |
## | **part_01_density_I6** | 3.289488e+16 | 7.409643e+18 | 3.827444e+21 |
## | **part_01_density_I1_norm** | 1.990000e+00 | 1.391300e+02 | 7.434489e+04 |
## | **part_01_density_I2_norm** | 1.650000e+00 | 9.833000e+01 | 4.906154e+04 |
## | **part_01_density_I3_norm** | 1.934526e+04 | 8.879390e+06 | 5.524616e+09 |
## | **part_01_density_I4_norm** | 5.200000e-01 | 1.179000e+01 | 4.724680e+03 |
## | **part_01_density_I5_norm** | 4.700000e-01 | 1.222000e+01 | 4.724160e+03 |
## | **part_01_density_I6_norm** | 6.171000e+01 | 2.616441e+04 | 1.529053e+07 |
## | **part_01_density_M000** | 2.011330e+03 | 2.924370e+03 | 4.946192e+04 |
## | **part_01_density_CI** | 4.000000e-02 | 5.160000e+00 | 1.263400e+02 |
## | **part_01_density_E3_E1** | 2.600000e-01 | 2.200000e-01 | 1.000000e+00 |
## | **part_01_density_E2_E1** | 4.300000e-01 | 2.600000e-01 | 1.000000e+00 |
## | **part_01_density_E3_E2** | 5.700000e-01 | 2.400000e-01 | 1.000000e+00 |
## | **part_01_density_sqrt_E1** | 7.410000e+00 | 5.900000e+00 | 2.021700e+02 |
## | **part_01_density_sqrt_E2** | 3.990000e+00 | 2.640000e+00 | 3.314000e+01 |
## | **part_01_density_sqrt_E3** | 2.630000e+00 | 1.320000e+00 | 1.869000e+01 |
## | **part_01_shape_Z_7_3** | 3.712000e+01 | 3.417000e+01 | 4.702800e+02 |
## | **part_01_shape_Z_0_0** | 2.344000e+01 | 1.596000e+01 | 2.440700e+02 |
## | **part_01_shape_Z_7_0** | 1.637000e+01 | 1.573000e+01 | 2.915600e+02 |
## | **part_01_shape_Z_7_1** | 2.578000e+01 | 2.434000e+01 | 3.709900e+02 |
## | **part_01_shape_Z_3_0** | 1.388000e+01 | 1.234000e+01 | 1.917600e+02 |
## | **part_01_shape_Z_5_2** | 3.143000e+01 | 2.722000e+01 | 4.033000e+02 |
## | **part_01_shape_Z_6_1** | 2.850000e+01 | 2.696000e+01 | 3.717000e+02 |
## | **part_01_shape_Z_3_1** | 2.213000e+01 | 1.786000e+01 | 2.606700e+02 |
## | **part_01_shape_Z_6_0** | 1.365000e+01 | 1.364000e+01 | 2.636200e+02 |
## | **part_01_shape_Z_2_1** | 3.408000e+01 | 2.581000e+01 | 3.463800e+02 |
## | **part_01_shape_Z_6_3** | 4.179000e+01 | 3.825000e+01 | 5.371800e+02 |
## | **part_01_shape_Z_2_0** | 2.488000e+01 | 1.855000e+01 | 2.893700e+02 |
## | **part_01_shape_Z_6_2** | 3.758000e+01 | 3.505000e+01 | 4.949400e+02 |
## | **part_01_shape_Z_5_0** | 1.690000e+01 | 1.617000e+01 | 2.952300e+02 |
## | **part_01_shape_Z_5_1** | 2.589000e+01 | 2.295000e+01 | 3.681300e+02 |
## | **part_01_shape_Z_4_2** | 3.892000e+01 | 3.347000e+01 | 4.505000e+02 |
## | **part_01_shape_Z_1_0** | 1.510000e+00 | 2.700000e-01 | 3.430000e+00 |
## | **part_01_shape_Z_4_1** | 3.325000e+01 | 2.927000e+01 | 3.814800e+02 |
## | **part_01_shape_Z_7_2** | 3.288000e+01 | 3.088000e+01 | 4.472700e+02 |
## | **part_01_shape_Z_4_0** | 1.817000e+01 | 1.672000e+01 | 2.751700e+02 |
## | **part_01_density_Z_7_3** | 2.904000e+01 | 2.698000e+01 | 2.030500e+02 |
## | **part_01_density_Z_0_0** | 1.813000e+01 | 1.231000e+01 | 1.086700e+02 |
## | **part_01_density_Z_7_0** | 1.460000e+01 | 1.346000e+01 | 1.251700e+02 |
## | **part_01_density_Z_7_1** | 2.146000e+01 | 1.999000e+01 | 1.556800e+02 |
## | **part_01_density_Z_3_0** | 1.103000e+01 | 9.640000e+00 | 8.632000e+01 |
## | **part_01_density_Z_5_2** | 2.435000e+01 | 2.119000e+01 | 1.804900e+02 |
## | **part_01_density_Z_6_1** | 2.314000e+01 | 2.227000e+01 | 1.910900e+02 |
## | **part_01_density_Z_3_1** | 1.670000e+01 | 1.366000e+01 | 1.174500e+02 |
## | **part_01_density_Z_6_0** | 1.191000e+01 | 1.260000e+01 | 1.174500e+02 |
## | **part_01_density_Z_2_1** | 2.649000e+01 | 1.958000e+01 | 1.709200e+02 |
## | **part_01_density_Z_6_3** | 3.232000e+01 | 3.021000e+01 | 2.703100e+02 |
## | **part_01_density_Z_2_0** | 2.028000e+01 | 1.459000e+01 | 1.281300e+02 |
## | **part_01_density_Z_6_2** | 2.954000e+01 | 2.799000e+01 | 2.535000e+02 |
## | **part_01_density_Z_5_0** | 1.444000e+01 | 1.323000e+01 | 1.146300e+02 |
## | **part_01_density_Z_5_1** | 2.075000e+01 | 1.819000e+01 | 1.648700e+02 |
## | **part_01_density_Z_4_2** | 3.024000e+01 | 2.575000e+01 | 2.247500e+02 |
## | **part_01_density_Z_1_0** | 1.500000e+00 | 2.700000e-01 | 3.420000e+00 |
## | **part_01_density_Z_4_1** | 2.650000e+01 | 2.278000e+01 | 1.961600e+02 |
## | **part_01_density_Z_7_2** | 2.632000e+01 | 2.469000e+01 | 1.917000e+02 |
## | **part_01_density_Z_4_0** | 1.573000e+01 | 1.408000e+01 | 1.204600e+02 |
## | **part_02_shape_segments_count** | 2.508300e+02 | 8.699800e+02 | 4.556400e+04 |
## | **part_02_density_segments_count** | 2.508300e+02 | 8.699800e+02 | 4.556400e+04 |
## | **part_02_volume** | 2.085000e+01 | 3.474000e+01 | 1.632540e+03 |
## | **part_02_electrons** | 1.377000e+01 | 2.116000e+01 | 3.511900e+02 |
## | **part_02_mean** | 7.300000e-01 | 4.600000e-01 | 9.760000e+00 |
## | **part_02_std** | 2.000000e-01 | 3.200000e-01 | 8.260000e+00 |
## | **part_02_max** | 1.420000e+00 | 1.620000e+00 | 4.463000e+01 |
## | **part_02_max_over_std** | 1.021000e+01 | 7.690000e+00 | 1.732500e+02 |
## | **part_02_skewness** | 2.000000e-01 | 3.500000e-01 | 1.089000e+01 |
## | **part_02_parts** | 1.390000e+00 | 9.000000e-01 | 2.800000e+01 |
## | **part_02_shape_O3** | 1.007753e+06 | 6.057379e+06 | 1.668045e+09 |
## | **part_02_shape_O4** | 3.643158e+12 | 3.200081e+14 | 1.649676e+17 |
## | **part_02_shape_O5** | 2.704061e+19 | 6.960650e+21 | 4.147785e+24 |
## | **part_02_shape_FL** | 2.110632e+16 | 5.753105e+18 | 3.330358e+21 |
## | **part_02_shape_O3_norm** | 5.700000e-01 | 5.500000e-01 | 6.888000e+01 |
## | **part_02_shape_O4_norm** | 9.000000e-02 | 1.700000e-01 | 2.169000e+01 |
## | **part_02_shape_O5_norm** | 0.000000e+00 | 2.000000e-02 | 6.420000e+00 |
## | **part_02_shape_FL_norm** | 3.500000e-01 | 9.280000e+00 | 3.374840e+03 |
## | **part_02_shape_I1** | 1.776034e+09 | 1.943853e+11 | 1.057686e+14 |
## | **part_02_shape_I2** | 9.365791e+19 | 2.523605e+22 | 1.085535e+25 |
## | **part_02_shape_I3** | 3.680927e+22 | 1.744411e+25 | 1.118111e+28 |
## | **part_02_shape_I4** | 1.237077e+16 | 3.289455e+18 | 1.981339e+21 |
## | **part_02_shape_I5** | 6.547068e+15 | 1.683199e+18 | 1.081993e+21 |
## | **part_02_shape_I6** | 6.930194e+17 | 2.554004e+20 | 1.572613e+23 |
## | **part_02_shape_I1_norm** | 1.030000e+00 | 1.356000e+01 | 8.356550e+03 |
## | **part_02_shape_I2_norm** | 8.100000e-01 | 9.695000e+01 | 4.807317e+04 |
## | **part_02_shape_I3_norm** | 1.832800e+02 | 9.851794e+04 | 6.981922e+07 |
## | **part_02_shape_I4_norm** | 3.200000e-01 | 9.480000e+00 | 3.367000e+03 |
## | **part_02_shape_I5_norm** | 2.900000e-01 | 9.670000e+00 | 3.361780e+03 |
## | **part_02_shape_I6_norm** | 3.030000e+00 | 8.369500e+02 | 5.755581e+05 |
## | **part_02_shape_M000** | 2.606340e+03 | 4.343070e+03 | 2.040670e+05 |
## | **part_02_shape_CI** | 3.000000e-02 | 4.850000e+00 | 1.470400e+02 |
## | **part_02_shape_E3_E1** | 2.700000e-01 | 2.200000e-01 | 1.000000e+00 |
## | **part_02_shape_E2_E1** | 4.400000e-01 | 2.600000e-01 | 1.000000e+00 |
## | **part_02_shape_E3_E2** | 5.800000e-01 | 2.400000e-01 | 1.000000e+00 |
## | **part_02_shape_sqrt_E1** | 7.050000e+00 | 6.080000e+00 | 2.018100e+02 |
## | **part_02_shape_sqrt_E2** | 3.770000e+00 | 2.730000e+00 | 3.331000e+01 |
## | **part_02_shape_sqrt_E3** | 2.490000e+00 | 1.390000e+00 | 1.854000e+01 |
## | **part_02_density_O3** | 5.870499e+05 | 2.285433e+06 | 4.228737e+08 |
## | **part_02_density_O4** | 7.689604e+11 | 2.157225e+13 | 1.060965e+16 |
## | **part_02_density_O5** | 6.834675e+17 | 1.044173e+20 | 6.745876e+22 |
## | **part_02_density_FL** | 2.115601e+15 | 4.259145e+17 | 2.126359e+20 |
## | **part_02_density_O3_norm** | 7.700000e-01 | 1.070000e+00 | 3.829800e+02 |
## | **part_02_density_O4_norm** | 1.600000e-01 | 4.300000e-01 | 1.155500e+02 |
## | **part_02_density_O5_norm** | 1.000000e-02 | 1.600000e-01 | 1.130500e+02 |
## | **part_02_density_FL_norm** | 2.320000e+00 | 3.068500e+02 | 1.979128e+05 |
## | **part_02_density_I1** | 7.664049e+08 | 2.506881e+10 | 9.365256e+12 |
## | **part_02_density_I2** | 7.297344e+18 | 1.725455e+21 | 6.907748e+23 |
## | **part_02_density_I3** | 5.624374e+20 | 1.726537e+23 | 8.766542e+25 |
## | **part_02_density_I4** | 1.345528e+15 | 2.577937e+17 | 1.314425e+20 |
## | **part_02_density_I5** | 8.321466e+14 | 1.466974e+17 | 7.731350e+19 |
## | **part_02_density_I6** | 2.377621e+16 | 5.359422e+18 | 2.750679e+21 |
## | **part_02_density_I1_norm** | 2.990000e+00 | 3.899300e+02 | 2.583039e+05 |
## | **part_02_density_I2_norm** | 1.158000e+01 | 3.176840e+03 | 2.154056e+06 |
## | **part_02_density_I3_norm** | 1.520043e+05 | 9.312596e+07 | 6.670879e+10 |
## | **part_02_density_I4_norm** | 2.390000e+00 | 3.922900e+02 | 2.648333e+05 |
## | **part_02_density_I5_norm** | 2.440000e+00 | 4.508300e+02 | 3.094470e+05 |
## | **part_02_density_I6_norm** | 2.593000e+02 | 1.409394e+05 | 9.891203e+07 |
## | **part_02_density_M000** | 1.721580e+03 | 2.644540e+03 | 4.389833e+04 |
## | **part_02_density_CI** | 3.000000e-02 | 5.420000e+00 | 1.675400e+02 |
## | **part_02_density_E3_E1** | 2.700000e-01 | 2.200000e-01 | 1.000000e+00 |
## | **part_02_density_E2_E1** | 4.400000e-01 | 2.600000e-01 | 1.000000e+00 |
## | **part_02_density_E3_E2** | 5.800000e-01 | 2.400000e-01 | 1.000000e+00 |
## | **part_02_density_sqrt_E1** | 6.810000e+00 | 5.950000e+00 | 2.017100e+02 |
## | **part_02_density_sqrt_E2** | 3.610000e+00 | 2.640000e+00 | 3.235000e+01 |
## | **part_02_density_sqrt_E3** | 2.380000e+00 | 1.320000e+00 | 1.784000e+01 |
## | **part_02_shape_Z_7_3** | 3.237000e+01 | 3.149000e+01 | 4.165700e+02 |
## | **part_02_shape_Z_0_0** | 2.000000e+01 | 1.490000e+01 | 2.207200e+02 |
## | **part_02_shape_Z_7_0** | 1.509000e+01 | 1.441000e+01 | 2.288400e+02 |
## | **part_02_shape_Z_7_1** | 2.287000e+01 | 2.237000e+01 | 3.197400e+02 |
## | **part_02_shape_Z_3_0** | 1.231000e+01 | 1.151000e+01 | 1.951600e+02 |
## | **part_02_shape_Z_5_2** | 2.712000e+01 | 2.517000e+01 | 3.447900e+02 |
## | **part_02_shape_Z_6_1** | 2.423000e+01 | 2.518000e+01 | 3.405200e+02 |
## | **part_02_shape_Z_3_1** | 1.920000e+01 | 1.665000e+01 | 2.619600e+02 |
## | **part_02_shape_Z_6_0** | 1.181000e+01 | 1.301000e+01 | 2.046900e+02 |
## | **part_02_shape_Z_2_1** | 2.886000e+01 | 2.403000e+01 | 3.159100e+02 |
## | **part_02_shape_Z_6_3** | 3.563000e+01 | 3.558000e+01 | 4.954200e+02 |
## | **part_02_shape_Z_2_0** | 2.090000e+01 | 1.736000e+01 | 2.647700e+02 |
## | **part_02_shape_Z_6_2** | 3.186000e+01 | 3.255000e+01 | 4.610900e+02 |
## | **part_02_shape_Z_5_0** | 1.514000e+01 | 1.490000e+01 | 2.418300e+02 |
## | **part_02_shape_Z_5_1** | 2.236000e+01 | 2.111000e+01 | 3.003900e+02 |
## | **part_02_shape_Z_4_2** | 3.286000e+01 | 3.113000e+01 | 4.121900e+02 |
## | **part_02_shape_Z_1_0** | 1.660000e+00 | 4.100000e-01 | 5.050000e+00 |
## | **part_02_shape_Z_4_1** | 2.785000e+01 | 2.719000e+01 | 3.552000e+02 |
## | **part_02_shape_Z_7_2** | 2.865000e+01 | 2.832000e+01 | 3.823000e+02 |
## | **part_02_shape_Z_4_0** | 1.528000e+01 | 1.571000e+01 | 2.477400e+02 |
## | **part_02_density_Z_7_3** | 2.666000e+01 | 2.583000e+01 | 2.001800e+02 |
## | **part_02_density_Z_0_0** | 1.626000e+01 | 1.210000e+01 | 1.023700e+02 |
## | **part_02_density_Z_7_0** | 1.401000e+01 | 1.282000e+01 | 1.229800e+02 |
## | **part_02_density_Z_7_1** | 1.995000e+01 | 1.908000e+01 | 1.516200e+02 |
## | **part_02_density_Z_3_0** | 1.034000e+01 | 9.330000e+00 | 8.338000e+01 |
## | **part_02_density_Z_5_2** | 2.218000e+01 | 2.039000e+01 | 1.784800e+02 |
## | **part_02_density_Z_6_1** | 2.040000e+01 | 2.168000e+01 | 1.858100e+02 |
## | **part_02_density_Z_3_1** | 1.534000e+01 | 1.324000e+01 | 1.138300e+02 |
## | **part_02_density_Z_6_0** | 1.062000e+01 | 1.244000e+01 | 1.151500e+02 |
## | **part_02_density_Z_2_1** | 2.358000e+01 | 1.916000e+01 | 1.652800e+02 |
## | **part_02_density_Z_6_3** | 2.874000e+01 | 2.930000e+01 | 2.570900e+02 |
## | **part_02_density_Z_2_0** | 1.791000e+01 | 1.441000e+01 | 1.205600e+02 |
## | **part_02_density_Z_6_2** | 2.608000e+01 | 2.710000e+01 | 2.425500e+02 |
## | **part_02_density_Z_5_0** | 1.353000e+01 | 1.268000e+01 | 1.113200e+02 |
## | **part_02_density_Z_5_1** | 1.889000e+01 | 1.742000e+01 | 1.624200e+02 |
## | **part_02_density_Z_4_2** | 2.667000e+01 | 2.512000e+01 | 2.142100e+02 |
## | **part_02_density_Z_1_0** | 1.650000e+00 | 4.100000e-01 | 5.050000e+00 |
## | **part_02_density_Z_4_1** | 2.314000e+01 | 2.224000e+01 | 1.875600e+02 |
## | **part_02_density_Z_7_2** | 2.412000e+01 | 2.353000e+01 | 1.884000e+02 |
## | **part_02_density_Z_4_0** | 1.367000e+01 | 1.394000e+01 | 1.193400e+02 |
## | **grid_space** | 2.000000e-01 | 0.000000e+00 | 2.000000e-01 |
## | **solvent_radius** | 1.900000e+00 | 0.000000e+00 | 1.900000e+00 |
## | **solvent_opening_radius** | 1.400000e+00 | 0.000000e+00 | 1.400000e+00 |
## | **resolution_max_limit** | 1.000000e+00 | 0.000000e+00 | 1.000000e+00 |
## | **resolution** | 2.130000e+00 | 5.200000e-01 | 9.000000e+00 |
## | **FoFc_mean** | 0.000000e+00 | 0.000000e+00 | 0.000000e+00 |
## | **FoFc_std** | 1.300000e-01 | 5.000000e-02 | 8.500000e-01 |
## | **FoFc_square_std** | 2.000000e-02 | 2.000000e-02 | 7.200000e-01 |
## | **FoFc_min** | -7.100000e-01 | 3.000000e-01 | -4.000000e-02 |
## | **FoFc_max** | 2.680000e+00 | 2.560000e+00 | 4.526000e+01 |
## | **part_step_FoFc_std_min** | 2.800000e+00 | 0.000000e+00 | 2.800000e+00 |
## | **part_step_FoFc_std_max** | 4.050000e+00 | 0.000000e+00 | 4.050000e+00 |
## | **part_step_FoFc_std_step** | 5.000000e-01 | 0.000000e+00 | 5.000000e-01 |
##
## Table: Table continues below
##
##
##
## | | Min | Pct.Valid |
## |------------------------------------------------:|------------:|----------:|
## | **blob_volume_coverage** | 0.02 | 100.00 |
## | **blob_volume_coverage_second** | 0.00 | 100.00 |
## | **res_volume_coverage** | 0.00 | 100.00 |
## | **res_volume_coverage_second** | 0.00 | 100.00 |
## | **local_res_atom_count** | 1.00 | 100.00 |
## | **local_res_atom_non_h_count** | 1.00 | 100.00 |
## | **local_res_atom_non_h_occupancy_sum** | -7.38 | 100.00 |
## | **local_res_atom_non_h_electron_sum** | 3.00 | 100.00 |
## | **local_res_atom_non_h_electron_occupancy_sum** | -45.91 | 100.00 |
## | **local_res_atom_C_count** | 0.00 | 100.00 |
## | **local_res_atom_N_count** | 0.00 | 100.00 |
## | **local_res_atom_O_count** | 0.00 | 100.00 |
## | **local_res_atom_S_count** | 0.00 | 100.00 |
## | **dict_atom_non_h_count** | 1.00 | 100.00 |
## | **dict_atom_non_h_electron_sum** | 3.00 | 100.00 |
## | **dict_atom_C_count** | 0.00 | 100.00 |
## | **dict_atom_N_count** | 0.00 | 100.00 |
## | **dict_atom_O_count** | 0.00 | 100.00 |
## | **dict_atom_S_count** | 0.00 | 100.00 |
## | **skeleton_cycle_4** | 0.00 | 100.00 |
## | **skeleton_diameter** | 0.00 | 100.00 |
## | **skeleton_cycle_6** | 0.00 | 100.00 |
## | **skeleton_cycle_7** | 0.00 | 100.00 |
## | **skeleton_closeness_006_008** | 0.00 | 100.00 |
## | **skeleton_closeness_002_004** | 0.00 | 100.00 |
## | **skeleton_cycle_3** | 0.00 | 100.00 |
## | **skeleton_avg_degree** | 0.00 | 100.00 |
## | **skeleton_closeness_004_006** | 0.00 | 100.00 |
## | **skeleton_closeness_010_012** | 0.00 | 100.00 |
## | **skeleton_closeness_012_014** | 0.00 | 100.00 |
## | **skeleton_edges** | 0.00 | 100.00 |
## | **skeleton_radius** | 0.00 | 100.00 |
## | **skeleton_cycle_8_plus** | 0.00 | 100.00 |
## | **skeleton_closeness_020_030** | 0.00 | 100.00 |
## | **skeleton_deg_5_plus** | 0.00 | 100.00 |
## | **skeleton_closeness_016_018** | 0.00 | 100.00 |
## | **skeleton_closeness_008_010** | 0.00 | 100.00 |
## | **skeleton_closeness_018_020** | 0.00 | 100.00 |
## | **skeleton_average_clustering** | 0.00 | 100.00 |
## | **skeleton_closeness_040_050** | 0.00 | 100.00 |
## | **skeleton_closeness_014_016** | 0.00 | 100.00 |
## | **skeleton_center** | 1.00 | 100.00 |
## | **skeleton_closeness_000_002** | 0.00 | 100.00 |
## | **skeleton_density** | 0.00 | 100.00 |
## | **skeleton_closeness_030_040** | 0.00 | 100.00 |
## | **skeleton_deg_4** | 0.00 | 100.00 |
## | **skeleton_deg_0** | 0.00 | 100.00 |
## | **skeleton_deg_1** | 0.00 | 100.00 |
## | **skeleton_deg_2** | 0.00 | 100.00 |
## | **skeleton_deg_3** | 0.00 | 100.00 |
## | **skeleton_graph_clique_number** | 1.00 | 100.00 |
## | **skeleton_nodes** | 1.00 | 100.00 |
## | **skeleton_cycles** | 0.00 | 100.00 |
## | **skeleton_cycle_5** | 0.00 | 100.00 |
## | **skeleton_closeness_050_plus** | 0.00 | 100.00 |
## | **skeleton_periphery** | 1.00 | 100.00 |
## | **local_volume** | 83.90 | 100.00 |
## | **local_electrons** | 0.18 | 100.00 |
## | **local_mean** | 0.00 | 100.00 |
## | **local_std** | 0.00 | 100.00 |
## | **local_min** | 0.00 | 100.00 |
## | **local_max** | 0.04 | 100.00 |
## | **local_max_over_std** | 3.83 | 100.00 |
## | **local_skewness** | 0.01 | 100.00 |
## | **local_cut_by_mainchain_volume** | 0.00 | 100.00 |
## | **local_near_cut_count_C** | 0.00 | 100.00 |
## | **local_near_cut_count_other** | 0.00 | 100.00 |
## | **local_near_cut_count_S** | 0.00 | 100.00 |
## | **local_near_cut_count_O** | 0.00 | 100.00 |
## | **local_near_cut_count_N** | 0.00 | 100.00 |
## | **part_00_shape_segments_count** | 1.00 | 100.00 |
## | **part_00_density_segments_count** | 1.00 | 100.00 |
## | **part_00_volume** | 0.82 | 100.00 |
## | **part_00_electrons** | 0.18 | 100.00 |
## | **part_00_mean** | 0.03 | 100.00 |
## | **part_00_std** | 0.00 | 100.00 |
## | **part_00_max** | 0.04 | 100.00 |
## | **part_00_max_over_std** | 3.83 | 100.00 |
## | **part_00_skewness** | 0.00 | 100.00 |
## | **part_00_parts** | 1.00 | 100.00 |
## | **part_00_shape_O3** | 712.52 | 100.00 |
## | **part_00_shape_O4** | 141797.24 | 100.00 |
## | **part_00_shape_O5** | 8148002.04 | 100.00 |
## | **part_00_shape_FL** | 12303.56 | 100.00 |
## | **part_00_shape_O3_norm** | 0.23 | 100.00 |
## | **part_00_shape_O4_norm** | 0.02 | 100.00 |
## | **part_00_shape_O5_norm** | 0.00 | 100.00 |
## | **part_00_shape_FL_norm** | 0.00 | 100.00 |
## | **part_00_shape_I1** | 6959.19 | 100.00 |
## | **part_00_shape_I2** | 8969091.04 | 100.00 |
## | **part_00_shape_I3** | 17081641.76 | 100.00 |
## | **part_00_shape_I4** | 4948.99 | 100.00 |
## | **part_00_shape_I5** | 6.19 | 100.00 |
## | **part_00_shape_I6** | 2178932.36 | 100.00 |
## | **part_00_shape_I1_norm** | 0.06 | 100.00 |
## | **part_00_shape_I2_norm** | 0.00 | 100.00 |
## | **part_00_shape_I3_norm** | 0.00 | 100.00 |
## | **part_00_shape_I4_norm** | 0.00 | 100.00 |
## | **part_00_shape_I5_norm** | 0.00 | 100.00 |
## | **part_00_shape_I6_norm** | 0.00 | 100.00 |
## | **part_00_shape_M000** | 102.00 | 100.00 |
## | **part_00_shape_CI** | -129.45 | 100.00 |
## | **part_00_shape_E3_E1** | 0.00 | 100.00 |
## | **part_00_shape_E2_E1** | 0.00 | 100.00 |
## | **part_00_shape_E3_E2** | 0.01 | 100.00 |
## | **part_00_shape_sqrt_E1** | 1.84 | 100.00 |
## | **part_00_shape_sqrt_E2** | 1.23 | 100.00 |
## | **part_00_shape_sqrt_E3** | 0.85 | 100.00 |
## | **part_00_density_O3** | 244.38 | 100.00 |
## | **part_00_density_O4** | 19256.01 | 100.00 |
## | **part_00_density_O5** | 486346.86 | 100.00 |
## | **part_00_density_FL** | 3502.16 | 100.00 |
## | **part_00_density_O3_norm** | 0.04 | 100.00 |
## | **part_00_density_O4_norm** | 0.00 | 100.00 |
## | **part_00_density_O5_norm** | 0.00 | 100.00 |
## | **part_00_density_FL_norm** | 0.00 | 100.00 |
## | **part_00_density_I1** | 3481.43 | 100.00 |
## | **part_00_density_I2** | 3038293.11 | 100.00 |
## | **part_00_density_I3** | 2851408.70 | 100.00 |
## | **part_00_density_I4** | 1410.02 | 100.00 |
## | **part_00_density_I5** | 1.69 | 100.00 |
## | **part_00_density_I6** | 300180.12 | 100.00 |
## | **part_00_density_I1_norm** | 0.00 | 100.00 |
## | **part_00_density_I2_norm** | 0.00 | 100.00 |
## | **part_00_density_I3_norm** | 0.00 | 100.00 |
## | **part_00_density_I4_norm** | 0.00 | 100.00 |
## | **part_00_density_I5_norm** | 0.00 | 100.00 |
## | **part_00_density_I6_norm** | 0.00 | 100.00 |
## | **part_00_density_M000** | 22.28 | 100.00 |
## | **part_00_density_CI** | -155.70 | 100.00 |
## | **part_00_density_E3_E1** | 0.00 | 100.00 |
## | **part_00_density_E2_E1** | 0.00 | 100.00 |
## | **part_00_density_E3_E2** | 0.01 | 100.00 |
## | **part_00_density_sqrt_E1** | 1.50 | 100.00 |
## | **part_00_density_sqrt_E2** | 1.18 | 100.00 |
## | **part_00_density_sqrt_E3** | 0.83 | 100.00 |
## | **part_00_shape_Z_7_3** | 7.42 | 100.00 |
## | **part_00_shape_Z_0_0** | 4.93 | 100.00 |
## | **part_00_shape_Z_7_0** | 0.85 | 100.00 |
## | **part_00_shape_Z_7_1** | 3.66 | 100.00 |
## | **part_00_shape_Z_3_0** | 0.57 | 100.00 |
## | **part_00_shape_Z_5_2** | 5.54 | 100.00 |
## | **part_00_shape_Z_6_1** | 1.88 | 100.00 |
## | **part_00_shape_Z_3_1** | 3.14 | 100.00 |
## | **part_00_shape_Z_6_0** | 0.02 | 100.00 |
## | **part_00_shape_Z_2_1** | 2.75 | 100.00 |
## | **part_00_shape_Z_6_3** | 5.24 | 100.00 |
## | **part_00_shape_Z_2_0** | 1.32 | 100.00 |
## | **part_00_shape_Z_6_2** | 3.58 | 100.00 |
## | **part_00_shape_Z_5_0** | 0.79 | 100.00 |
## | **part_00_shape_Z_5_1** | 3.72 | 100.00 |
## | **part_00_shape_Z_4_2** | 4.92 | 100.00 |
## | **part_00_shape_Z_1_0** | 0.74 | 100.00 |
## | **part_00_shape_Z_4_1** | 3.27 | 100.00 |
## | **part_00_shape_Z_7_2** | 5.74 | 100.00 |
## | **part_00_shape_Z_4_0** | 0.03 | 100.00 |
## | **part_00_density_Z_7_3** | 5.73 | 100.00 |
## | **part_00_density_Z_0_0** | 2.31 | 100.00 |
## | **part_00_density_Z_7_0** | 0.98 | 100.00 |
## | **part_00_density_Z_7_1** | 3.06 | 100.00 |
## | **part_00_density_Z_3_0** | 0.44 | 100.00 |
## | **part_00_density_Z_5_2** | 3.90 | 100.00 |
## | **part_00_density_Z_6_1** | 1.22 | 100.00 |
## | **part_00_density_Z_3_1** | 2.05 | 100.00 |
## | **part_00_density_Z_6_0** | 0.01 | 100.00 |
## | **part_00_density_Z_2_1** | 2.50 | 100.00 |
## | **part_00_density_Z_6_3** | 2.12 | 100.00 |
## | **part_00_density_Z_2_0** | 2.20 | 100.00 |
## | **part_00_density_Z_6_2** | 1.78 | 100.00 |
## | **part_00_density_Z_5_0** | 0.87 | 100.00 |
## | **part_00_density_Z_5_1** | 2.84 | 100.00 |
## | **part_00_density_Z_4_2** | 1.96 | 100.00 |
## | **part_00_density_Z_1_0** | 0.68 | 100.00 |
## | **part_00_density_Z_4_1** | 0.92 | 100.00 |
## | **part_00_density_Z_7_2** | 5.01 | 100.00 |
## | **part_00_density_Z_4_0** | 0.01 | 100.00 |
## | **part_01_shape_segments_count** | 0.00 | 100.00 |
## | **part_01_density_segments_count** | 0.00 | 100.00 |
## | **part_01_volume** | 0.54 | 100.00 |
## | **part_01_electrons** | 0.10 | 100.00 |
## | **part_01_mean** | 0.04 | 100.00 |
## | **part_01_std** | 0.00 | 100.00 |
## | **part_01_max** | 0.04 | 100.00 |
## | **part_01_max_over_std** | 3.83 | 100.00 |
## | **part_01_skewness** | 0.00 | 100.00 |
## | **part_01_parts** | 1.00 | 100.00 |
## | **part_01_shape_O3** | 299.44 | 100.00 |
## | **part_01_shape_O4** | 25999.32 | 100.00 |
## | **part_01_shape_O5** | 685115.54 | 100.00 |
## | **part_01_shape_FL** | 1644.11 | 100.00 |
## | **part_01_shape_O3_norm** | 0.23 | 100.00 |
## | **part_01_shape_O4_norm** | 0.02 | 100.00 |
## | **part_01_shape_O5_norm** | 0.00 | 100.00 |
## | **part_01_shape_FL_norm** | 0.00 | 100.00 |
## | **part_01_shape_I1** | 1724.44 | 100.00 |
## | **part_01_shape_I2** | 591333.42 | 100.00 |
## | **part_01_shape_I3** | 727014.13 | 100.00 |
## | **part_01_shape_I4** | 884.36 | 100.00 |
## | **part_01_shape_I5** | 3.11 | 100.00 |
## | **part_01_shape_I6** | 207098.09 | 100.00 |
## | **part_01_shape_I1_norm** | 0.06 | 100.00 |
## | **part_01_shape_I2_norm** | 0.00 | 100.00 |
## | **part_01_shape_I3_norm** | 0.00 | 100.00 |
## | **part_01_shape_I4_norm** | 0.00 | 100.00 |
## | **part_01_shape_I5_norm** | 0.00 | 100.00 |
## | **part_01_shape_I6_norm** | 0.00 | 100.00 |
## | **part_01_shape_M000** | 67.00 | 100.00 |
## | **part_01_shape_CI** | -142.64 | 100.00 |
## | **part_01_shape_E3_E1** | 0.00 | 100.00 |
## | **part_01_shape_E2_E1** | 0.00 | 100.00 |
## | **part_01_shape_E3_E2** | 0.01 | 100.00 |
## | **part_01_shape_sqrt_E1** | 1.30 | 100.00 |
## | **part_01_shape_sqrt_E2** | 0.96 | 100.00 |
## | **part_01_shape_sqrt_E3** | 0.69 | 100.00 |
## | **part_01_density_O3** | 108.96 | 100.00 |
## | **part_01_density_O4** | 3857.43 | 100.00 |
## | **part_01_density_O5** | 41012.85 | 100.00 |
## | **part_01_density_FL** | 145.40 | 100.00 |
## | **part_01_density_O3_norm** | 0.04 | 100.00 |
## | **part_01_density_O4_norm** | 0.00 | 100.00 |
## | **part_01_density_O5_norm** | 0.00 | 100.00 |
## | **part_01_density_FL_norm** | 0.00 | 100.00 |
## | **part_01_density_I1** | 916.54 | 100.00 |
## | **part_01_density_I2** | 218976.76 | 100.00 |
## | **part_01_density_I3** | 176539.66 | 100.00 |
## | **part_01_density_I4** | 99.67 | 100.00 |
## | **part_01_density_I5** | 0.13 | 100.00 |
## | **part_01_density_I6** | 33932.91 | 100.00 |
## | **part_01_density_I1_norm** | 0.00 | 100.00 |
## | **part_01_density_I2_norm** | 0.00 | 100.00 |
## | **part_01_density_I3_norm** | 0.00 | 100.00 |
## | **part_01_density_I4_norm** | 0.00 | 100.00 |
## | **part_01_density_I5_norm** | 0.00 | 100.00 |
## | **part_01_density_I6_norm** | 0.00 | 100.00 |
## | **part_01_density_M000** | 11.96 | 100.00 |
## | **part_01_density_CI** | -162.58 | 100.00 |
## | **part_01_density_E3_E1** | 0.00 | 100.00 |
## | **part_01_density_E2_E1** | 0.00 | 100.00 |
## | **part_01_density_E3_E2** | 0.01 | 100.00 |
## | **part_01_density_sqrt_E1** | 1.26 | 100.00 |
## | **part_01_density_sqrt_E2** | 0.93 | 100.00 |
## | **part_01_density_sqrt_E3** | 0.69 | 100.00 |
## | **part_01_shape_Z_7_3** | 6.19 | 100.00 |
## | **part_01_shape_Z_0_0** | 4.00 | 100.00 |
## | **part_01_shape_Z_7_0** | 0.71 | 100.00 |
## | **part_01_shape_Z_7_1** | 3.91 | 100.00 |
## | **part_01_shape_Z_3_0** | 0.63 | 100.00 |
## | **part_01_shape_Z_5_2** | 4.56 | 100.00 |
## | **part_01_shape_Z_6_1** | 1.34 | 100.00 |
## | **part_01_shape_Z_3_1** | 2.57 | 100.00 |
## | **part_01_shape_Z_6_0** | 0.02 | 100.00 |
## | **part_01_shape_Z_2_1** | 2.49 | 100.00 |
## | **part_01_shape_Z_6_3** | 4.20 | 100.00 |
## | **part_01_shape_Z_2_0** | 0.37 | 100.00 |
## | **part_01_shape_Z_6_2** | 3.06 | 100.00 |
## | **part_01_shape_Z_5_0** | 0.74 | 100.00 |
## | **part_01_shape_Z_5_1** | 3.23 | 100.00 |
## | **part_01_shape_Z_4_2** | 3.39 | 100.00 |
## | **part_01_shape_Z_1_0** | 0.70 | 100.00 |
## | **part_01_shape_Z_4_1** | 1.85 | 100.00 |
## | **part_01_shape_Z_7_2** | 5.05 | 100.00 |
## | **part_01_shape_Z_4_0** | 0.02 | 100.00 |
## | **part_01_density_Z_7_3** | 5.05 | 100.00 |
## | **part_01_density_Z_0_0** | 1.69 | 100.00 |
## | **part_01_density_Z_7_0** | 0.62 | 100.00 |
## | **part_01_density_Z_7_1** | 3.06 | 100.00 |
## | **part_01_density_Z_3_0** | 0.44 | 100.00 |
## | **part_01_density_Z_5_2** | 3.65 | 100.00 |
## | **part_01_density_Z_6_1** | 0.74 | 100.00 |
## | **part_01_density_Z_3_1** | 2.44 | 100.00 |
## | **part_01_density_Z_6_0** | 0.01 | 100.00 |
## | **part_01_density_Z_2_1** | 1.48 | 100.00 |
## | **part_01_density_Z_6_3** | 1.46 | 100.00 |
## | **part_01_density_Z_2_0** | 0.75 | 100.00 |
## | **part_01_density_Z_6_2** | 1.13 | 100.00 |
## | **part_01_density_Z_5_0** | 0.68 | 100.00 |
## | **part_01_density_Z_5_1** | 2.32 | 100.00 |
## | **part_01_density_Z_4_2** | 1.56 | 100.00 |
## | **part_01_density_Z_1_0** | 0.62 | 100.00 |
## | **part_01_density_Z_4_1** | 1.03 | 100.00 |
## | **part_01_density_Z_7_2** | 4.44 | 100.00 |
## | **part_01_density_Z_4_0** | 0.01 | 100.00 |
## | **part_02_shape_segments_count** | 0.00 | 100.00 |
## | **part_02_density_segments_count** | 0.00 | 100.00 |
## | **part_02_volume** | 0.26 | 100.00 |
## | **part_02_electrons** | 0.02 | 100.00 |
## | **part_02_mean** | 0.04 | 100.00 |
## | **part_02_std** | 0.00 | 100.00 |
## | **part_02_max** | 0.04 | 100.00 |
## | **part_02_max_over_std** | 3.83 | 100.00 |
## | **part_02_skewness** | 0.00 | 100.00 |
## | **part_02_parts** | 1.00 | 100.00 |
## | **part_02_shape_O3** | 74.31 | 100.00 |
## | **part_02_shape_O4** | 1808.75 | 100.00 |
## | **part_02_shape_O5** | 12288.00 | 100.00 |
## | **part_02_shape_FL** | -61.16 | 100.00 |
## | **part_02_shape_O3_norm** | 0.23 | 100.00 |
## | **part_02_shape_O4_norm** | 0.02 | 100.00 |
## | **part_02_shape_O5_norm** | 0.00 | 100.00 |
## | **part_02_shape_FL_norm** | 0.00 | 100.00 |
## | **part_02_shape_I1** | 206.42 | 100.00 |
## | **part_02_shape_I2** | 10875.04 | 100.00 |
## | **part_02_shape_I3** | 9186.61 | 100.00 |
## | **part_02_shape_I4** | -21.56 | 100.00 |
## | **part_02_shape_I5** | 0.00 | 100.00 |
## | **part_02_shape_I6** | 5232.47 | 100.00 |
## | **part_02_shape_I1_norm** | 0.06 | 100.00 |
## | **part_02_shape_I2_norm** | 0.00 | 100.00 |
## | **part_02_shape_I3_norm** | 0.00 | 100.00 |
## | **part_02_shape_I4_norm** | 0.00 | 100.00 |
## | **part_02_shape_I5_norm** | 0.00 | 100.00 |
## | **part_02_shape_I6_norm** | 0.00 | 100.00 |
## | **part_02_shape_M000** | 32.00 | 100.00 |
## | **part_02_shape_CI** | -153.75 | 100.00 |
## | **part_02_shape_E3_E1** | 0.00 | 100.00 |
## | **part_02_shape_E2_E1** | 0.00 | 100.00 |
## | **part_02_shape_E3_E2** | 0.01 | 100.00 |
## | **part_02_shape_sqrt_E1** | 0.95 | 100.00 |
## | **part_02_shape_sqrt_E2** | 0.56 | 100.00 |
## | **part_02_shape_sqrt_E3** | 0.40 | 100.00 |
## | **part_02_density_O3** | 9.46 | 100.00 |
## | **part_02_density_O4** | 26.47 | 100.00 |
## | **part_02_density_O5** | 19.58 | 100.00 |
## | **part_02_density_FL** | -23.33 | 100.00 |
## | **part_02_density_O3_norm** | 0.03 | 100.00 |
## | **part_02_density_O4_norm** | 0.00 | 100.00 |
## | **part_02_density_O5_norm** | 0.00 | 100.00 |
## | **part_02_density_FL_norm** | 0.00 | 100.00 |
## | **part_02_density_I1** | 26.90 | 100.00 |
## | **part_02_density_I2** | 179.77 | 100.00 |
## | **part_02_density_I3** | 162.25 | 100.00 |
## | **part_02_density_I4** | -5.77 | 100.00 |
## | **part_02_density_I5** | 0.00 | 100.00 |
## | **part_02_density_I6** | 88.32 | 100.00 |
## | **part_02_density_I1_norm** | 0.00 | 100.00 |
## | **part_02_density_I2_norm** | 0.00 | 100.00 |
## | **part_02_density_I3_norm** | 0.00 | 100.00 |
## | **part_02_density_I4_norm** | 0.00 | 100.00 |
## | **part_02_density_I5_norm** | 0.00 | 100.00 |
## | **part_02_density_I6_norm** | 0.00 | 100.00 |
## | **part_02_density_M000** | 2.54 | 100.00 |
## | **part_02_density_CI** | -166.93 | 100.00 |
## | **part_02_density_E3_E1** | 0.00 | 100.00 |
## | **part_02_density_E2_E1** | 0.00 | 100.00 |
## | **part_02_density_E3_E2** | 0.01 | 100.00 |
## | **part_02_density_sqrt_E1** | 0.93 | 100.00 |
## | **part_02_density_sqrt_E2** | 0.56 | 100.00 |
## | **part_02_density_sqrt_E3** | 0.40 | 100.00 |
## | **part_02_shape_Z_7_3** | 5.84 | 100.00 |
## | **part_02_shape_Z_0_0** | 2.76 | 100.00 |
## | **part_02_shape_Z_7_0** | 0.91 | 100.00 |
## | **part_02_shape_Z_7_1** | 3.76 | 100.00 |
## | **part_02_shape_Z_3_0** | 0.49 | 100.00 |
## | **part_02_shape_Z_5_2** | 3.98 | 100.00 |
## | **part_02_shape_Z_6_1** | 0.97 | 100.00 |
## | **part_02_shape_Z_3_1** | 2.62 | 100.00 |
## | **part_02_shape_Z_6_0** | 0.00 | 100.00 |
## | **part_02_shape_Z_2_1** | 1.59 | 100.00 |
## | **part_02_shape_Z_6_3** | 3.18 | 100.00 |
## | **part_02_shape_Z_2_0** | 0.05 | 100.00 |
## | **part_02_shape_Z_6_2** | 2.17 | 100.00 |
## | **part_02_shape_Z_5_0** | 0.76 | 100.00 |
## | **part_02_shape_Z_5_1** | 2.71 | 100.00 |
## | **part_02_shape_Z_4_2** | 2.17 | 100.00 |
## | **part_02_shape_Z_1_0** | 0.67 | 100.00 |
## | **part_02_shape_Z_4_1** | 0.88 | 100.00 |
## | **part_02_shape_Z_7_2** | 4.53 | 100.00 |
## | **part_02_shape_Z_4_0** | 0.01 | 100.00 |
## | **part_02_density_Z_7_3** | 3.21 | 100.00 |
## | **part_02_density_Z_0_0** | 0.78 | 100.00 |
## | **part_02_density_Z_7_0** | 0.95 | 100.00 |
## | **part_02_density_Z_7_1** | 1.99 | 100.00 |
## | **part_02_density_Z_3_0** | 0.53 | 100.00 |
## | **part_02_density_Z_5_2** | 2.33 | 100.00 |
## | **part_02_density_Z_6_1** | 0.46 | 100.00 |
## | **part_02_density_Z_3_1** | 1.96 | 100.00 |
## | **part_02_density_Z_6_0** | 0.00 | 100.00 |
## | **part_02_density_Z_2_1** | 0.78 | 100.00 |
## | **part_02_density_Z_6_3** | 0.98 | 100.00 |
## | **part_02_density_Z_2_0** | 0.03 | 100.00 |
## | **part_02_density_Z_6_2** | 0.77 | 100.00 |
## | **part_02_density_Z_5_0** | 0.64 | 100.00 |
## | **part_02_density_Z_5_1** | 1.68 | 100.00 |
## | **part_02_density_Z_4_2** | 0.78 | 100.00 |
## | **part_02_density_Z_1_0** | 0.61 | 100.00 |
## | **part_02_density_Z_4_1** | 0.40 | 100.00 |
## | **part_02_density_Z_7_2** | 2.61 | 100.00 |
## | **part_02_density_Z_4_0** | 0.01 | 100.00 |
## | **grid_space** | 0.20 | 100.00 |
## | **solvent_radius** | 1.90 | 100.00 |
## | **solvent_opening_radius** | 1.40 | 100.00 |
## | **resolution_max_limit** | 1.00 | 100.00 |
## | **resolution** | 0.48 | 100.00 |
## | **FoFc_mean** | 0.00 | 100.00 |
## | **FoFc_std** | 0.01 | 100.00 |
## | **FoFc_square_std** | 0.00 | 100.00 |
## | **FoFc_min** | -10.82 | 100.00 |
## | **FoFc_max** | 0.05 | 100.00 |
## | **part_step_FoFc_std_min** | 2.80 | 100.00 |
## | **part_step_FoFc_std_max** | 4.05 | 100.00 |
## | **part_step_FoFc_std_step** | 0.50 | 100.00 |
Natomiast pozostałe kolumny są następujące
knitr::kable(summary(cleaned_data_without_empty_col %>% select_if(is.character)))
| pdb_code | res_name | res_id | chain_id | skeleton_data | fo_col | fc_col | |
|---|---|---|---|---|---|---|---|
| Length:525666 | Length:525666 | Length:525666 | Length:525666 | Length:525666 | Length:525666 | Length:525666 | |
| Class :character | Class :character | Class :character | Class :character | Class :character | Class :character | Class :character | |
| Mode :character | Mode :character | Mode :character | Mode :character | Mode :character | Mode :character | Mode :character |
##Analiza
###Ograniczenie danych
Naszą analizę ograniczymy do 50 najpopularniejszych wartości kolumny res_name
get_top_n_res_names <- function(input_data, top_count) {
input_data %>%
select(res_name) %>%
group_by(res_name) %>%
count() %>%
arrange(desc(n)) %>%
head(top_count)
}
top_50_res_name <- get_top_n_res_names(cleaned_data_without_empty_col, 50)
data_with_most_common_res_names <- cleaned_data_without_empty_col %>% filter(res_name %in% top_50_res_name$res_name)
Rozkład jej wartości prezentuje się następująco
###Korelacja
W celu sprawdzenia korelacji użyjemy korelacji Rho Spearmana, ponieważ rozkład wartości przynajmniej jednej kolumny nie jest rozkładem normalnym
correlation <- as.data.frame(as.table(cor(data_with_most_common_res_names %>% select_if(is.numeric), use="complete.obs", method="spearman")))
## Warning in cor(data_with_most_common_res_names %>% select_if(is.numeric), :
## the standard deviation is zero
Usuniemy teraz korelacje kolumn samych ze sobą
correlation <- correlation %>%
rename(first_column = Var1, second_column = Var2, freq = Freq) %>%
filter(first_column != second_column)
Grupujemy po pierwszej kolumnie oraz dla każdej wartości obliczamy maksymalną wartośi. Następnie wyznaczmy 10 kolumn z największą korelacją oraz filtrujemy dane do wizualizacji
top_correlated <- correlation %>%
group_by(first_column) %>%
summarise(max=max(freq, na.rm = TRUE)) %>%
arrange(desc(max)) %>%
head(10)
correlation <- correlation %>% filter((first_column %in% top_correlated$first_column & second_column %in% top_correlated$first_column))
###Rozkład wartości atomów oraz eleketronów
###Niezgodność liczby atomów
## # A tibble: 10 x 3
## res_name mean_incompatibility sdv
## <chr> <dbl> <dbl>
## 1 1PE 16.7 20.8
## 2 MLY 10.9 8.15
## 3 SEP 9.10 3.49
## 4 PG4 7.99 16.3
## 5 MAN 7.23 2.92
## 6 NAG 6.53 1.28
## 7 CLA 5.51 11.2
## 8 PLP 5.40 2.29
## 9 PGE 4.03 14.0
## 10 COA 3.93 13.4
###Niezgodność liczby elektronów
## # A tibble: 10 x 3
## res_name mean_incompatibility sdv
## <chr> <dbl> <dbl>
## 1 1PE 16.9 20.9
## 2 MLY 12.7 7.72
## 3 SEP 9.15 4.03
## 4 MAN 8.27 3.34
## 5 PG4 7.99 16.2
## 6 NAG 7.61 1.43
## 7 PLP 5.83 2.45
## 8 CLA 5.28 10.8
## 9 PGE 3.96 13.7
## 10 COA 3.90 13.4
###Rozkład wartości kolumn rozpoczynających się od “part_01”
part_01_all <- data_with_most_common_res_names %>% select(contains('part_01'))
part_01_all <- gather(part_01_all, 'key', 'value')
n_pages <- ceiling(
length(levels(factor(part_01_all$key))) / 9
)
continuous_means <- part_01_all %>% group_by(key) %>% summarise(mean_value=mean(value))
for (i in seq_len(n_pages)) {
print(ggplot(part_01_all, aes(value, fill=1)) +
geom_density(show.legend=FALSE) +
geom_vline(data=continuous_means, aes(xintercept=mean_value), linetype="dashed") +
geom_text(data = continuous_means, aes(label = mean_value, y=1, x=mean_value)) +
facet_wrap_paginate(~ key, ncol = 3, nrow = 3, scales='free', page = i) +
theme_minimal())
}
## Error in facet_wrap_paginate(~key, ncol = 3, nrow = 3, scales = "free", : could not find function "facet_wrap_paginate"
###Animacja
Wykres przedstawia ilości segmentów maski kształtu oraz maski gęstości elektronowej dla każdego progu odcięcia intensywności na podstawie danych z trzema najpopularniejszymi nazwami zasobu (res_name).
top_3_res_name <- get_top_n_res_names(cleaned_data, 3)
animation_data <- data_with_most_common_res_names %>% filter(res_name %in% top_3_res_name$res_name)
animation_data <- animation_data %>%
select(res_name,
part_00_shape_segments_count, part_00_density_segments_count,
part_01_shape_segments_count, part_01_density_segments_count,
part_02_shape_segments_count, part_02_density_segments_count)
animation_data <- gather(animation_data, 'key', 'count', -res_name)
animation_data <- animation_data[complete.cases(animation_data), ]
animation_data <- animation_data %>% separate(key, into = c("name", "part_number", "type")) %>% mutate(part_number=as.integer(part_number) + 1)
## Warning: Expected 3 pieces. Additional pieces discarded in 722064 rows [1,
## 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, ...].
p <- ggplot(animation_data, aes(type, count, colour=res_name)) +
geom_point(position="jitter") +
transition_time(part_number) +
theme_bw() +
labs(title="Part 0{round(frame_time)}")
animate(p, nframes = 300, fps = 30, width = 600, height = 600,
renderer = gifski_renderer(loop = T))
## Rendering [--------------------------------------] at 0.19 fps ~ eta: 26m
## Rendering [---------------------------------------] at 0.2 fps ~ eta: 25m
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## Rendering [======================================] at 0.21 fps ~ eta: 0s
##Regresja ###Wyznaczanie liczby elektronów
numCores <- detectCores()
registerDoMc(cores = numCores)
## Error in registerDoMc(cores = numCores): could not find function "registerDoMc"
correlation <- cor(data_with_most_common_res_names %>% select_if(is.numeric), use="complete.obs", method="spearman")
## Warning in cor(data_with_most_common_res_names %>% select_if(is.numeric), :
## the standard deviation is zero
correlation <- gather(as.data.frame(correlation)['local_res_atom_non_h_electron_sum',], 'column', 'correlation_ratio') %>%
filter(correlation_ratio > 0.8)
electron_count_predict_data <- select(data_with_most_common_res_names, correlation$column)
indexes <- createDataPartition(electron_count_predict_data$local_res_atom_non_h_electron_sum,
p=0.7, list=F)
training_data <- electron_count_predict_data[indexes,]
testing_data <- electron_count_predict_data[-indexes,]
ctrl <- trainControl(
method = "repeatedcv",
number = 2,
repeats = 5)
fit <- train(local_res_atom_non_h_electron_sum ~ .,
data = training_data,
method = "lm",
trControl = ctrl)
fit
## Linear Regression
##
## 245042 samples
## 8 predictor
##
## No pre-processing
## Resampling: Cross-Validated (2 fold, repeated 5 times)
## Summary of sample sizes: 122520, 122522, 122521, 122521, 122521, 122521, ...
## Resampling results:
##
## RMSE Rsquared MAE
## 0.46865 0.999972 0.1390262
##
## Tuning parameter 'intercept' was held constant at a value of TRUE
predicted_values <- predict(fit, newdata = testing_data)
RMSE(testing_data$local_res_atom_non_h_electron_sum, predicted_values)
## [1] 0.5205734
R2(testing_data$local_res_atom_non_h_electron_sum, predicted_values)
## [1] 0.9999658
###Wyznaczanie liczby atomów
correlation <- cor(data_with_most_common_res_names %>% select_if(is.numeric), use="complete.obs", method="spearman")
## Warning in cor(data_with_most_common_res_names %>% select_if(is.numeric), :
## the standard deviation is zero
correlation <- gather(as.data.frame(correlation)['local_res_atom_non_h_count',], 'column', 'correlation_ratio') %>%
filter(correlation_ratio > 0.8)
atom_count_predict_data <- select(data_with_most_common_res_names, correlation$column)
indexes <- createDataPartition(atom_count_predict_data$local_res_atom_non_h_count,
p=0.7, list=F)
training_data <- atom_count_predict_data[indexes,]
testing_data <- atom_count_predict_data[-indexes,]
ctrl <- trainControl(
method = "repeatedcv",
number = 2,
repeats = 5)
fit <- train(local_res_atom_non_h_count ~ .,
data = training_data,
method = "lm",
trControl = ctrl)
fit
## Linear Regression
##
## 245042 samples
## 10 predictor
##
## No pre-processing
## Resampling: Cross-Validated (2 fold, repeated 5 times)
## Summary of sample sizes: 122521, 122521, 122522, 122520, 122521, 122521, ...
## Resampling results:
##
## RMSE Rsquared MAE
## 0.03612161 0.9999924 0.00517815
##
## Tuning parameter 'intercept' was held constant at a value of TRUE
predicted_values <- predict(fit, newdata = testing_data)
RMSE(testing_data$local_res_atom_non_h_count, predicted_values)
## [1] 0.03451639
R2(testing_data$local_res_atom_non_h_count, predicted_values)
## [1] 0.9999931
##Klasyfikacja
top_3_res_name <- get_top_n_res_names(cleaned_data, 3)
res_name_classification_data <- data_with_most_common_res_names %>% filter(res_name %in% top_3_res_name$res_name)
res_name_classification_data <- select(res_name_classification_data, (part_00_shape_segments_count:part_02_density_Z_4_0), (resolution:FoFc_max), res_name) %>% mutate(res_name=factor(res_name))
indexes <- createDataPartition(res_name_classification_data$res_name,
p=0.7, list=F)
training_data <- res_name_classification_data[indexes,]
testing_data <- res_name_classification_data[-indexes,]
ctrl <- trainControl(
method = "repeatedcv",
number = 2,
repeats = 5)
fit <- train(res_name ~ .,
data = training_data,
method = "rf",
trControl = ctrl,
ntree=10)
## 1 package is needed for this model and is not installed. (randomForest). Would you like to try to install it now?
## Error: Required package is missing
fit
## Linear Regression
##
## 245042 samples
## 10 predictor
##
## No pre-processing
## Resampling: Cross-Validated (2 fold, repeated 5 times)
## Summary of sample sizes: 122521, 122521, 122522, 122520, 122521, 122521, ...
## Resampling results:
##
## RMSE Rsquared MAE
## 0.03612161 0.9999924 0.00517815
##
## Tuning parameter 'intercept' was held constant at a value of TRUE
predicted_classes <- predict(fit, newdata = testing_data)
## Error in eval(predvars, data, env): object 'local_res_atom_count' not found
confusionMatrix(data = predicted_classes, testing$res_name)
## Error in confusionMatrix(data = predicted_classes, testing$res_name): object 'predicted_classes' not found
The R session information (including the OS info, R version and all
packages used):
```r
sessionInfo()
## R version 3.4.4 (2018-03-15)
## Platform: x86_64-pc-linux-gnu (64-bit)
## Running under: Debian GNU/Linux 9 (stretch)
##
## Matrix products: default
## BLAS: /usr/lib/libblas/libblas.so.3.7.0
## LAPACK: /usr/lib/lapack/liblapack.so.3.7.0
##
## locale:
## [1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C
## [3] LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8
## [5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8
## [7] LC_PAPER=en_US.UTF-8 LC_NAME=C
## [9] LC_ADDRESS=C LC_TELEPHONE=C
## [11] LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=C
##
## attached base packages:
## [1] parallel stats graphics grDevices utils datasets base
##
## other attached packages:
## [1] bindrcpp_0.2.2 doMC_1.3.5 iterators_1.0.10
## [4] foreach_1.4.4 data.table_1.11.8 png_0.1-7
## [7] gifski_0.8.6 summarytools_0.8.8 DT_0.5
## [10] caret_6.0-81 lattice_0.20-35 tidyr_0.8.2
## [13] gganimate_0.9.9.9999 ggplot2_3.1.0 dplyr_0.7.8
##
## loaded via a namespace (and not attached):
## [1] Rcpp_1.0.0 lubridate_1.7.4 prettyunits_1.0.2
## [4] class_7.3-14 utf8_1.1.4 assertthat_0.2.0
## [7] digest_0.6.18 ipred_0.9-8 R6_2.3.0
## [10] plyr_1.8.4 stats4_3.4.4 evaluate_0.12
## [13] highr_0.7 pillar_1.3.0 rlang_0.3.0.1
## [16] progress_1.2.0 lazyeval_0.2.1 rpart_4.1-13
## [19] Matrix_1.2-12 labeling_0.3 splines_3.4.4
## [22] gower_0.1.2 stringr_1.3.1 pander_0.6.3
## [25] htmlwidgets_1.3 RCurl_1.95-4.11 munsell_0.5.0
## [28] compiler_3.4.4 pkgconfig_2.0.2 htmltools_0.3.6
## [31] nnet_7.3-12 tidyselect_0.2.5 tibble_1.4.2
## [34] prodlim_2018.04.18 codetools_0.2-15 matrixStats_0.54.0
## [37] fansi_0.4.0 crayon_1.3.4 withr_2.1.2
## [40] MASS_7.3-49 bitops_1.0-6 recipes_0.1.4
## [43] ModelMetrics_1.2.2 grid_3.4.4 nlme_3.1-131.1
## [46] gtable_0.2.0 magrittr_1.5 scales_1.0.0
## [49] cli_1.0.1 stringi_1.2.4 farver_1.1.0
## [52] pryr_0.1.4 reshape2_1.4.3 timeDate_3043.102
## [55] rapportools_1.0 generics_0.0.2 lava_1.6.4
## [58] tools_3.4.4 glue_1.3.0 tweenr_1.0.0
## [61] purrr_0.2.5 hms_0.4.2 survival_2.41-3
## [64] colorspace_1.3-2 knitr_1.20 bindr_0.1.1
## [67] methods_3.4.4
Sys.time()
## [1] "2018-12-09 02:06:38 UTC"